N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine

C16H25NOS — CID 115726558

IUPACN-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine
SMILESCOc1ccc(CCC(C)NC2CCCSC2)cc1
InChIInChI=1S/C16H25NOS/c1-13(17-15-4-3-11-19-12-15)5-6-14-7-9-16(18-2)10-8-14/h7-10,13,15,17H,3-6,11-12H2,1-2H3
InChIKeyQFYORROLRFXRMS-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.50
Rot. Bonds6

About N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine

N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine (PubChem CID 115726558) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine
PubChem CID115726558
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine
SMILESCOc1ccc(CCC(C)NC2CCCSC2)cc1
InChIInChI=1S/C16H25NOS/c1-13(17-15-4-3-11-19-12-15)5-6-14-7-9-16(18-2)10-8-14/h7-10,13,15,17H,3-6,11-12H2,1-2H3
InChIKeyQFYORROLRFXRMS-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-methoxyphenyl)butan-2-yl]cyclohexanamine
CID 43755987
3-methoxy-N-[4-(4-methoxyphenyl)butan-2-yl]cyclobutan-1-amine
CID 104584500
(3S)-N-(4-methoxyphenyl)thian-3-amine
CID 94885728
N-(cyclopentylmethyl)-4-(4-methoxyphenyl)butan-2-amine
CID 43775517
N-[1-(4-methoxyphenyl)propan-2-yl]cycloheptanamine
CID 2846450
N-[4-(4-methoxyphenyl)butan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43792549
(4R)-4-[[(3S)-thian-3-yl]amino]pentan-1-ol
CID 97051575
N-[(2S)-4-(4-methoxyphenyl)butan-2-yl]thiomorpholine-4-carboxamide
CID 95155246
(1S)-N-[(2R)-4-(4-methoxyphenyl)butan-2-yl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 1378447
3-(4-methoxyphenyl)-N-methyl-1-(thiolan-2-yl)propan-1-amine
CID 80621656
3-[(3R)-3-[[(2R)-4-(4-methoxyphenyl)butan-2-yl]amino]piperidin-1-yl]-1H-pyrazin-2-one
CID 129334795
N-(4-phenylbutan-2-yl)cyclohexanamine
CID 10633307

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine?
The IUPAC name of N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine (CID 115726558) is N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine.
What is the SMILES notation for N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine?
The canonical SMILES for N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine is COc1ccc(CCC(C)NC2CCCSC2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine?
The InChIKey is QFYORROLRFXRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(17-15-4-3-11-19-12-15)5-6-14-7-9-16(18-2)10-8-14/h7-10,13,15,17H,3-6,11-12H2,1-2H3.
What are the key properties of N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine?
N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine has a molecular weight of 279.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)butan-2-yl]thian-3-amine is sourced from PubChem (CID 115726558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).